N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline

C31H36N4O3 — CID 167466026

About N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline

N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline (PubChem CID 167466026) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline
• PubChem CID: 167466026
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline
• SMILES: COc1cccc(CN(Cc2cccc(-n3cccn3)c2)c2cccc(COCCN3CCOCC3)c2)c1
• InChI: InChI=1S/C31H36N4O3/c1-36-31-11-4-7-27(22-31)24-34(23-26-6-2-10-30(20-26)35-13-5-12-32-35)29-9-3-8-28(21-29)25-38-19-16-33-14-17-37-18-15-33/h2-13,20-22H,14-19,23-25H2,1H3
• InChIKey: SYUWPSZUIAEZSU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 51.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline (CID 167466026) is N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline is COc1cccc(CN(Cc2cccc(-n3cccn3)c2)c2cccc(COCCN3CCOCC3)c2)c1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline?

The InChIKey is SYUWPSZUIAEZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-36-31-11-4-7-27(22-31)24-34(23-26-6-2-10-30(20-26)35-13-5-12-32-35)29-9-3-8-28(21-29)25-38-19-16-33-14-17-37-18-15-33/h2-13,20-22H,14-19,23-25H2,1H3.

What are the key properties of N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline?

N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline has a molecular weight of 512.65 g/mol, XLogP of 4.94, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 167466026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).